结构参数P与AB_n型无机物总键能的关系

Studies on the relationship between structural parameter P and total bond energy of AB_n molecule

把量子数和价电子能级值引入原子点价,重新定义原子点价为iδP,并用iδP构建分子结构参数P.P与56种ABn型无机物的总键能ΔE呈现高度的相关性,其相关系数为0.988 2.与其他结构参数相比,本参数的计算更为准确.

On basis of the introduction of quantum number and energy level value of valence electron, an approved atomic valence named δi^P is suggested , and a novel structural parameter P of the molecule is put forward. P has highly correlativity for total bond energies of ABn molecules. Their linear regression equation is proposed as follows： △E=-334.3687＋428. 4038 P, r=0. 9882. Compared with other structure parameter,the novel structure parameter has a higher calculation accuracy.